4-(pyridin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine

• ChemBase ID: 493126
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 345.13380814
• SMILES: n1c(noc1CCNc1nc(c2cnccc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N7O/c1-3-13(11-19-7-1)15-5-9-21-18(23-15)22-10-6-16-24-17(25-26-16)14-4-2-8-20-12-14/h1-5,7-9,11-12H,6,10H2,(H,21,22,23)
• InChIKey: DWWJYJNMMGIWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• Synonyms: 4-(3-pyridinyl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408267
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9858294
• LogD (pH = 7.4): 2.0181382
• Log P: 2.0185604
• Molar Refractivity: 107.9787 cm^3
• Polarizability: 37.422596 Å^3
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -3.0
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 6